Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2018259

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(N2C(=O)/C(=C/c3ccc(O)cn3)OC2=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018259
Phase Preclinical
Structure Type MOL
InChI Key GINABZFALJLWRK-ZSOIEALJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.49
ALogP
6
HBA
1
HBD
71.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2O4S
MW 328.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 3
CHEMBL4234
 IC50 7.05 7.05 90.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 3 IC50 = 90.0 nM 7.05 Inhibition of human recombinant 17-beta-HSD3 expressed in human HeLa cells using... 22512907

Literature References

PubMed DOI Target Context # Activities
22512907 10.1016/j.bmc.2012.03.052 Androgen receptor 2
22512907 10.1016/j.bmc.2012.03.052 Estrogen receptor 2
22512907 10.1016/j.bmc.2012.03.052 Glucocorticoid receptor 2
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 3 1
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 1 1
22512907 10.1016/j.bmc.2012.03.052 17-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine